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PES: Potential Energy Surface (Read 3072 times)
Gerrit-Jan Linker
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PES: Potential Energy Surface
21.07.08 at 22:25:25
PES: Potential Energy Surface
The PES is related to the Born-Oppenheimer approximation in molecular quantum mecanics. The BO approximation implies that the molecular wavefunction can be approximated by the product of a electronic and a nuclear wavefunction. The electronic wavefunction is dependent on the positions of the atoms, the geometry of the molecule. A PES is the surface created when varying the geometry the molecule and observing the total energy of the system.
A PES provides for a given collection of atoms, complete information about all possible chemical structures and all isomerisation pathways interconnecting them.
Related terms:
MEP: Minimal Energy Path: a path on the PES that has minimal energy
Global minimum: The lowest point in energy on the PES considering all geometries of the system
Local minimum: A minimum on the surface which is not the global minimum
Saddle point: a local maximum on the PES connecting two (local) minima.
See also:
Conical intersection
Born oppenheimer approximation
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« Last Edit: 14.11.10 at 12:46:48 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
Linker IT Software
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